| 38 |
|
|
| 39 |
|
simtype fInfo; |
| 40 |
|
int isError; |
| 41 |
+ |
int* excl; |
| 42 |
|
|
| 43 |
|
fInfo.box[0] = box_x; |
| 44 |
|
fInfo.box[1] = box_y; |
| 60 |
|
fInfo.SIM_uses_GB = useGB; |
| 61 |
|
fInfo.SIM_uses_EAM = useEAM; |
| 62 |
|
|
| 63 |
+ |
excl = Exclude::getArray(); |
| 64 |
|
|
| 65 |
|
isError = 0; |
| 66 |
|
|
| 73 |
|
globalExcludes; |
| 74 |
|
isError; |
| 75 |
|
|
| 76 |
< |
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excludes, &nGlobalExcludes, globalExcludes, &isError ); |
| 76 |
> |
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
| 77 |
> |
&nGlobalExcludes, globalExcludes, &isError ); |
| 78 |
|
|
| 79 |
|
if( isError ){ |
| 80 |
|
|